2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine

C22H28N8O — CID 169150739

IUPAC2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine
SMILESC=Nc1c(OC)cccc1C1=NNNC(C2CC(c3cnc(C(C)(C)N)c(C)n3)C2)=N1
InChIInChI=1S/C22H28N8O/c1-12-19(22(2,3)23)25-11-16(26-12)13-9-14(10-13)20-27-21(29-30-28-20)15-7-6-8-17(31-5)18(15)24-4/h6-8,11,13-14,30H,4,9-10,23H2,1-3,5H3,(H,27,28,29)
InChIKeyYGFRBAJGLZZUIR-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.68
Rot. Bonds6

About 2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine

2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine (PubChem CID 169150739) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine.

Molecular Properties

Compound Name2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine
PubChem CID169150739
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine
SMILESC=Nc1c(OC)cccc1C1=NNNC(C2CC(c3cnc(C(C)(C)N)c(C)n3)C2)=N1
InChIInChI=1S/C22H28N8O/c1-12-19(22(2,3)23)25-11-16(26-12)13-9-14(10-13)20-27-21(29-30-28-20)15-7-6-8-17(31-5)18(15)24-4/h6-8,11,13-14,30H,4,9-10,23H2,1-3,5H3,(H,27,28,29)
InChIKeyYGFRBAJGLZZUIR-UHFFFAOYSA-N
XLogP2.68
TPSA122.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine with MolForge

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Related Compounds

2-[3-[5-(2-aminopropan-2-yl)-6-methylpyrazin-2-yl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169150828
2-(6-cyclobutyl-3-pyridinyl)propan-2-amine;ethane;3-methoxy-N'-[(Z)-(methylhydrazinylidene)methyl]-2-(methylideneamino)benzenecarboximidamide
CID 169150833
2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane
CID 169150876
2-[2-(2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-ol
CID 82427169
2-[2-(2-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-amine
CID 82515948
2-(3-methoxy-6-methyl-2-pyridinyl)propan-2-amine
CID 84768211
2-(7-methoxy-1-methylbenzimidazol-2-yl)propan-2-amine
CID 84623361
3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]-3-methylbutan-1-amine
CID 116877168
2-[3-methoxy-2-(2-methoxy-6-methylphenyl)phenyl]quinoline
CID 23528867
2-[5-(2,5-dimethoxyphenyl)-1H-imidazol-2-yl]propan-2-amine
CID 65459802
2-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-amine
CID 119087334
2-[3-[6-(2-aminopropan-2-yl)-3-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169150875

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine?
The IUPAC name of 2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine (CID 169150739) is 2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine.
What is the SMILES notation for 2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine?
The canonical SMILES for 2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine is C=Nc1c(OC)cccc1C1=NNNC(C2CC(c3cnc(C(C)(C)N)c(C)n3)C2)=N1.
What is the InChIKey of 2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine?
The InChIKey is YGFRBAJGLZZUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-12-19(22(2,3)23)25-11-16(26-12)13-9-14(10-13)20-27-21(29-30-28-20)15-7-6-8-17(31-5)18(15)24-4/h6-8,11,13-14,30H,4,9-10,23H2,1-3,5H3,(H,27,28,29).
What are the key properties of 2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine?
2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine has a molecular weight of 420.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-[3-methoxy-2-(methylideneamino)phenyl]-1,2-dihydro-1,2,3,5-tetrazin-6-yl]cyclobutyl]-3-methylpyrazin-2-yl]propan-2-amine is sourced from PubChem (CID 169150739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).